2-(4-fluorophenyl)heptanoic acid

C13H17FO2 — CID 79435490

IUPAC2-(4-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-2-3-4-5-12(13(15)16)10-6-8-11(14)9-7-10/h6-9,12H,2-5H2,1H3,(H,15,16)
InChIKeyJCMQCIFAKBCIBY-UHFFFAOYSA-N
MW224.28 g/mol
LogP3.57
Rot. Bonds6

About 2-(4-fluorophenyl)heptanoic acid

2-(4-fluorophenyl)heptanoic acid (PubChem CID 79435490) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 2-(4-fluorophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)heptanoic acid
PubChem CID79435490
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name2-(4-fluorophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1ccc(F)cc1
InChIInChI=1S/C13H17FO2/c1-2-3-4-5-12(13(15)16)10-6-8-11(14)9-7-10/h6-9,12H,2-5H2,1H3,(H,15,16)
InChIKeyJCMQCIFAKBCIBY-UHFFFAOYSA-N
XLogP3.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-fluorophenyl)nonanoic acid
CID 79434490
2-(4-formylphenyl)octanoic acid
CID 141188733
2-(4-nitrophenyl)heptanoic acid
CID 18177956
4-ethoxy-2-(4-fluorophenyl)butanoic acid
CID 79434800
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-(4-fluorophenyl)-5,5-dimethylhexanoic acid
CID 79434707
1-(4-fluorophenyl)dodecan-1-ol
CID 65426373
2-(4-nonylphenyl)octanedioic acid
CID 139433835
2-(2-fluorophenyl)heptanoic acid
CID 79439623
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-phenyloctadecanoic acid
CID 68846606
2-[4-(3-methylbut-2-enoylamino)phenyl]heptanoic acid
CID 18177837
(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)heptanoic acid?
The IUPAC name of 2-(4-fluorophenyl)heptanoic acid (CID 79435490) is 2-(4-fluorophenyl)heptanoic acid.
What is the SMILES notation for 2-(4-fluorophenyl)heptanoic acid?
The canonical SMILES for 2-(4-fluorophenyl)heptanoic acid is CCCCCC(C(=O)O)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)heptanoic acid?
The InChIKey is JCMQCIFAKBCIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-2-3-4-5-12(13(15)16)10-6-8-11(14)9-7-10/h6-9,12H,2-5H2,1H3,(H,15,16).
What are the key properties of 2-(4-fluorophenyl)heptanoic acid?
2-(4-fluorophenyl)heptanoic acid has a molecular weight of 224.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)heptanoic acid is sourced from PubChem (CID 79435490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).